OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Derricin


Physiochemical Properties
Molecular Weight 322.404 nRot 6
Heavy Atom Molecular Weight 300.228 nRig 15
Exact Molecular Weight 322.157 nRing 2
Solubility: LogS -5.401 nHRing 0
Solubility: LogP 5.396 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 52.1454
nHD 1 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.472
Synth 2.294
Natural Product Likeliness 1.171
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.715
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.738
Distribution
MDCK 0.0000178
BBB 0.034
PPB 0.992792
VDSS 0.71
Metabolism
FU 0.017844
CYP1A2-inh 0.965
CYP1A2-sub 0.454
CYP2c19-inh 0.96
CYP2c19-sub 0.116
CYP2c9-inh 0.915
CYP2c9-sub 0.954
CYP2d6-inh 0.655
CYP2d6-sub 0.831
CYP3a4-inh 0.553
CYP3a4-sub 0.223
Excretion
CL 11.165
T12 0.167
Toxicity
hERG 0.054
Ames 0.158
ROA 0.042
SkinSen 0.746
Carcinogencity 0.509
EI 0.757
Respiratory 0.792
NR-Aromatase 0.777
Antiviral Prediction
Antiviral No
Prediction 0.781908
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A database of all the medicinal plants having PAN India presence.
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